7NCH
 
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7NCK
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7NCA
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6TOD
 | | Crystal structure of the Orexin-1 receptor in complex with EMPA | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-11 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TQ9
 | | Crystal structure of the Orexin-1 receptor in complex with SB-408124 | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-16 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.655 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TPN
 | | Crystal structure of the Orexin-2 receptor in complex with HTL6641 at 2.61 A resolution | | Descriptor: | 2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one, NITRATE ION, OLEIC ACID, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-13 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.608 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TOT
 | | Crystal structure of the Orexin-1 receptor in complex with lemborexant | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-11 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TP3
 | | Crystal structure of the Orexin-1 receptor in complex with daridorexant | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, Orexin receptor type 1, SULFATE ION, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-12 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.04 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TO7
 | | Crystal structure of the Orexin-1 receptor in complex with suvorexant at 2.29 A resolution | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-11 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TPJ
 | | Crystal structure of the Orexin-2 receptor in complex with suvorexant at 2.76 A resolution | | Descriptor: | AMMONIUM ION, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-13 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TQ7
 | | Crystal structure of the Orexin-1 receptor in complex with SB-334867 | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-16 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6636 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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5FVG
 | | Structure of IrisFP at 100 K. | | Descriptor: | Green to red photoconvertible GFP-like protein EosFP, SULFATE ION | | Authors: | Colletier, J.P, Gallat, F.X, Coquelle, N, Weik, M. | | Deposit date: | 2016-02-07 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Serial Femtosecond Crystallography and Ultrafast Absorption Spectroscopy of the Photoswitchable Fluorescent Protein Irisfp.
J.Phys.Chem.Lett, 7, 2016
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5NX2
 | | Crystal structure of thermostabilised full-length GLP-1R in complex with a truncated peptide agonist at 3.7 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glucagon-like peptide 1 receptor, ... | | Authors: | Rappas, M, Jazayeri, A, Brown, A.J.H, Kean, J, Errey, J.C, Robertson, N, Fiez-Vandal, C, Andrews, S.P, Congreve, M, Bortolato, A, Mason, J.S, Baig, A.H, Teobald, I, Dore, A.S, Weir, M, Cooke, R.M, Marshall, F.H. | | Deposit date: | 2017-05-09 | | Release date: | 2017-06-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Crystal structure of the GLP-1 receptor bound to a peptide agonist.
Nature, 546, 2017
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5FVF
 | | Room temperature structure of IrisFP determined by serial femtosecond crystallography. | | Descriptor: | AMMONIUM ION, Green to red photoconvertible GFP-like protein EosFP, SULFATE ION | | Authors: | Colletier, J.P, Gallat, F.X, Coquelle, N, Weik, M. | | Deposit date: | 2016-02-06 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Serial Femtosecond Crystallography and Ultrafast Absorption Spectroscopy of the Photoswitchable Fluorescent Protein Irisfp.
J.Phys.Chem.Lett., 7, 2016
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5FVI
 | | Structure of IrisFP in mineral grease at 100 K. | | Descriptor: | Green to red photoconvertible GFP-like protein EosFP, SULFATE ION | | Authors: | Colletier, J.P, Gallat, F.X, Coquelle, N, Weik, M. | | Deposit date: | 2016-02-07 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.397 Å) | | Cite: | Serial Femtosecond Crystallography and Ultrafast Absorption Spectroscopy of the Photoswitchable Fluorescent Protein Irisfp.
J.Phys.Chem.Lett., 7, 2016
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7ZIF
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-480 | | Descriptor: | (2R)-2-azanyl-5-[[2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanyl-3H-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid, FE (III) ION, GLYCEROL, ... | | Authors: | Schuetz, A, Ziebart, N, Weise, M, Mallow, K, Pfeifer, J, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.86859715 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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6VQ2
 | | HLA-B*27:05 presenting an HIV-1 14mer peptide | | Descriptor: | 14-mer peptide, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Pymm, P, Tenzer, S, Wee, E, Weimershaus, M, Burgevin, A, Kollnberger, S, Gerstoft, J, Josephs, T.M, Ladell, K, Mclaren, J.E, Appay, V, Price, D.A, Fugger, L, Bell, J.I, Hansjorg, S, Van Endert, P, Harkiolaki, M, Iversen, A.K.N. | | Deposit date: | 2020-02-04 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Epitope length variants balance protective immune responses and viral escape in HIV-1 infection
Cell Rep, 38, 2022
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6VQE
 | | HLA-B*27:05 presenting an HIV-1 13mer peptide | | Descriptor: | 13-mer peptide, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Pymm, P, Tenzer, S, Wee, E, Weimershaus, M, Burgevin, A, Kollnberger, S, Gerstoft, J, Josephs, T.M, Ladell, K, Mclaren, J.E, Appay, V, Price, D.A, Fugger, L, Bell, J.I, Hansjorg, S, Van Endert, P, Harkiolaki, M, Iversen, A.K.N. | | Deposit date: | 2020-02-05 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Epitope length variants balance protective immune responses and viral escape in HIV-1 infection
Cell Rep, 38, 2022
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6VQD
 | | HLA-B*27:05 presenting an HIV-1 8mer peptide | | Descriptor: | 8-mer peptide, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Pymm, P, Tenzer, S, Wee, E, Weimershaus, M, Burgevin, A, Kollnberger, S, Gerstoft, J, Josephs, T.M, Ladell, K, Mclaren, J.E, Appay, V, Price, D.A, Fugger, L, Bell, J.I, Hansjorg, S, Van Endert, P, Harkiolaki, M, Iversen, A.K.N. | | Deposit date: | 2020-02-05 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Epitope length variants balance protective immune responses and viral escape in HIV-1 infection
Cell Rep, 38, 2022
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6VQY
 | | HLA-B*27:05 presenting an HIV-1 7mer peptide | | Descriptor: | 7-mer peptide, ARGININE, Beta-2-microglobulin, ... | | Authors: | Pymm, P, Tenzer, S, Wee, E, Weimershaus, M, Burgevin, A, Kollnberger, S, Gerstoft, J, Josephs, T.M, Ladell, K, Mclaren, J.E, Appay, V, Price, D.A, Fugger, L, Bell, J.I, Hansjorg, S, Van Endert, P, Harkiolaki, M, Iversen, A.K.N. | | Deposit date: | 2020-02-06 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Epitope length variants balance protective immune responses and viral escape in HIV-1 infection
Cell Rep, 38, 2022
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6VQZ
 | | HLA-B*27:05 presenting an HIV-1 6mer peptide | | Descriptor: | 6-mer peptide, ARGININE, Beta-2-microglobulin, ... | | Authors: | Pymm, P, Tenzer, S, Wee, E, Weimershaus, M, Burgevin, A, Kollnberger, S, Gerstoft, J, Josephs, T.M, Ladell, K, Mclaren, J.E, Appay, V, Price, D.A, Fugger, L, Bell, J.I, Hansjorg, S, Van Endert, P, Harkiolaki, M, Iversen, A.K.N. | | Deposit date: | 2020-02-06 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Epitope length variants balance protective immune responses and viral escape in HIV-1 infection
Cell Rep, 38, 2022
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6VPZ
 | | HLA-B*27:05 presenting an HIV-1 11mer peptide | | Descriptor: | 11-mer peptide, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Pymm, P, Tenzer, S, Wee, E, Weimershaus, M, Burgevin, A, Kollnberger, S, Gerstoft, J, Josephs, T.M, Ladell, K, Mclaren, J.E, Appay, V, Price, D.A, Fugger, L, Bell, J.I, Hansjorg, S, Van Endert, P, Harkiolaki, M, Iversen, A.K.N. | | Deposit date: | 2020-02-04 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Epitope length variants balance protective immune responses and viral escape in HIV-1 infection
Cell Rep, 38, 2022
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6X0O
 | | Single-Particle Cryo-EM Structure of Arabinosyltransferase EmbB from Mycobacterium smegmatis | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, CALCIUM ION, Integral membrane indolylacetylinositol arabinosyltransferase EmbB | | Authors: | Tan, Y.Z, Rodrigues, J, Keener, J.E, Zheng, R.B, Brunton, R, Kloss, B, Giacometti, S.I, Rosario, A.L, Zhang, L, Niederweis, M, Clarke, O.B, Lowary, T.L, Marty, M.T, Archer, M, Potter, C.S, Carragher, B, Mancia, F. | | Deposit date: | 2020-05-17 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM structure of arabinosyltransferase EmbB from Mycobacterium smegmatis.
Nat Commun, 11, 2020
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1FBZ
 | | Structure-based design of a novel, osteoclast-selective, nonpeptide Src SH2 inhibitor with in vivo anti-resorptive activity | | Descriptor: | PROTO-ONCOGENE TYROSINE-PROTEIN KINASE LCK, {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID | | Authors: | Shakespeare, W, Yang, M, Bohacek, R, Cerasoli, F, Stebbis, K, Sundaramoorthi, R, Vu, C, Pradeepan, S, Metcalf, C, Haraldson, C, Merry, T, Dalgarno, D, Narula, S, Hatada, M, Lu, X, Van Schravendijk, M.R, Adams, S, Violette, S, Smith, J, Guan, W, Bartlett, C, Herson, J, Iuliucci, J, Weigele, M, Sawyer, T. | | Deposit date: | 2000-07-17 | | Release date: | 2000-08-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design of an osteoclast-selective, nonpeptide src homology 2 inhibitor with in vivo antiresorptive activity.
Proc.Natl.Acad.Sci.Usa, 97, 2000
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8A9L
 | | Cryo-EM structure of alpha-synuclein filaments from Parkinson's disease and dementia with Lewy bodies | | Descriptor: | Alpha-synuclein, Unknown fragment | | Authors: | Yang, Y, Shi, Y, Schweighauser, M, Zhang, X.J, Kotecha, A, Murzin, A.G, Garringer, H.J, Cullinane, P, Saito, Y, Foroud, T, Warner, T.T, Hasegawa, K, Vidal, R, Murayama, S, Revesz, T, Ghetti, B, Hasegawa, M, Lashley, T, Scheres, H.W.S, Goedert, M. | | Deposit date: | 2022-06-28 | | Release date: | 2022-08-31 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Structures of alpha-synuclein filaments from human brains with Lewy pathology.
Nature, 610, 2022
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